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Compare vibrational frequencies for two calculations for H2OHCOOH (Water formic acid dimer 2)


A = HF/6-31G*
B = MP2/6-31G*

scale factors=0.8985, 0.943
  symmetry   frequency (cm-1)   reduced mass (amu)   IR Intensity (km mol-1)   Raman Activity (Å4/u)
mode number A B   A B diff. ratio   A B diff. ratio   A B diff. ratio   A B diff. ratio
1 A A   3744 3659 84.9 1.023   1.081 1.079 0.002 1.002   114.63 90.66 23.97 1.264          
2 A A   3635 3518 117.3 1.033   1.048 1.048 -0.000 1.000   51.47 77.54 -26.07 0.664          
3 A A   3629 3472 156.7 1.045   1.065 1.064 0.001 1.001   140.83 81.25 59.57 1.733          
4 A A   3017 3026 -9.1 0.997   1.098 1.096 0.002 1.002   21.22 10.90 10.32 1.947          
5 A A   1800 1708 91.8 1.054   7.876 7.825 0.051 1.007   484.77 298.48 186.29 1.624          
6 A A   1657 1656 0.4 1.000   1.079 1.081 -0.002 0.998   108.77 85.55 23.23 1.271          
7 A A   1395 1356 39.4 1.029   1.188 1.146 0.042 1.037   13.16 2.96 10.20 4.451          
8 A A   1301 1275 26.6 1.021   1.842 1.925 -0.082 0.957   25.72 14.77 10.94 1.741          
9 A A   1156 1107 49.1 1.044   2.720 2.716 0.004 1.001   289.95 241.02 48.93 1.203          
10 A A   1089 1035 53.8 1.052   1.577 1.489 0.088 1.059   1.10 3.58 -2.49 0.307          
11 A A   654 683 -28.9 0.958   1.246 1.291 -0.045 0.965   214.50 172.53 41.97 1.243          
12 A A   628 602 26.7 1.044   3.429 3.292 0.137 1.042   61.10 29.99 31.12 2.038          
13 A A   467 539 -72.0 0.866   1.060 1.073 -0.013 0.988   315.87 358.74 -42.88 0.880          
14 A A   255 269 -13.8 0.949   1.098 1.084 0.013 1.012   126.10 107.52 18.59 1.173          
15 A A   146 191 -45.4 0.763   1.567 1.124 0.443 1.394   85.72 116.29 -30.57 0.737          
16 A A   140 166 -26.0 0.843   2.394 7.074 -4.680 0.338   37.57 0.97 36.60 38.745          
17 A A   79 105 -26.1 0.752   5.503 6.563 -1.060 0.839   16.87 15.16 1.71 1.113          
18 A A   73 95 -21.2 0.776   1.935 1.825 0.110 1.060   15.96 14.46 1.50 1.103          
scaled by     0.8985 0.943
19 08 20 15 07

See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.